7-fluoro-2-methyl-4-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 526845
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C23H21FN4O/c1-13-5-3-6-18-21(13)27-22(26-18)20-7-4-10-28(20)23(29)17-11-14(2)25-19-12-15(24)8-9-16(17)19/h3,5-6,8-9,11-12,20H,4,7,10H2,1-2H3,(H,26,27)
• InChIKey: YUKQLFLDCOPTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[2-(4-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 11.903995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7163072
• LogD (pH = 7.4): 3.9147406
• Log P: 3.918038
• 摩尔折射率: 108.8366 cm^3
• 极化性: 43.508327 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2